CID 497757

Chembl295575

Structural Information

Molecular Formula
C35H49NO6S
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC=C(C=C6)SC
InChI
InChI=1S/C35H49NO6S/c1-21(2)29-13-25-14-33(19-37)28-12-7-22(3)27(28)15-34(25,35(29,33)32(38)39)20-41-31-18-36(17-30(40-5)23(4)42-31)16-24-8-10-26(43-6)11-9-24/h8-11,13,19,21-23,25,27-28,30-31H,7,12,14-18,20H2,1-6H3,(H,38,39)/t22-,23-,25?,27-,28-,30+,31-,33?,34?,35?/m1/s1
InChIKey
NXXHLLCDONYLJH-VVZUIAPHSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-oxazepan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.32806 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.33534 246.9
[M+Na]+ 634.31728 248.8
[M-H]- 610.32078 255.1
[M+NH4]+ 629.36188 259.6
[M+K]+ 650.29122 246.7
[M+H-H2O]+ 594.32532 242.9
[M+HCOO]- 656.32626 247.1
[M+CH3COO]- 670.34191 250.7
[M+Na-2H]- 632.30273 237.9
[M]+ 611.32751 250.0
[M]- 611.32861 250.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.